(1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone

C13H10F2N2O3 — CID 87799678

IUPAC(1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone
SMILESNC1(C(=O)c2c(F)cccc2F)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C13H10F2N2O3/c14-8-4-3-5-9(15)11(8)12(18)13(16)7-2-1-6-10(13)17(19)20/h1-7,10H,16H2
InChIKeyHQKVNUIPNNSCGD-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.62
Rot. Bonds3

About (1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone

(1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone (PubChem CID 87799678) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is (1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name(1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone
PubChem CID87799678
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name(1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone
SMILESNC1(C(=O)c2c(F)cccc2F)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C13H10F2N2O3/c14-8-4-3-5-9(15)11(8)12(18)13(16)7-2-1-6-10(13)17(19)20/h1-7,10H,16H2
InChIKeyHQKVNUIPNNSCGD-UHFFFAOYSA-N
XLogP1.62
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone?
The IUPAC name of (1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone (CID 87799678) is (1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone.
What is the SMILES notation for (1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone?
The canonical SMILES for (1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone is NC1(C(=O)c2c(F)cccc2F)C=CC=CC1[N+](=O)[O-].
What is the InChIKey of (1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone?
The InChIKey is HQKVNUIPNNSCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c14-8-4-3-5-9(15)11(8)12(18)13(16)7-2-1-6-10(13)17(19)20/h1-7,10H,16H2.
What are the key properties of (1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone?
(1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone has a molecular weight of 280.23 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 87799678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).